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First-principles study of point defects in cerium dioxide and comparison to uranium dioxide

  • Lei Shi (a1), Emerson Vathonne (a1), Michel Freyss (a1), Marjorie Bertolus (a1), Vincent Oison (a2) and Roland Hayn (a2)...


Uranium dioxide, as the standard nuclear fuel in pressurized water reactors, motivates intensive research to get further insight into the link between radiation damage and microstructure evolution of the material. Cerium dioxide is often considered as a non-radioactive model material for uranium dioxide, for which the experimental study of radiation damage could be performed more easily. Using first-principles calculations based on the density functional theory (DFT) and its DFT+U variant, we compare these two oxides in terms of point defect formation.



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[1] Killeen, J. C., J. Nucl. Mater. 88, 185 (1980).
[2] Wuilloud, E., Delley, B., Schneider, W.-D., and Baer, Y., Phys. Rev. Lett. 53, 202 (1984).
[3] Mullins, D. R., Overbury, S. H., and Huntley, D. R., Surf. Sci. 409, 307 (1998).
[4] Idiri, M., Le Bihan, T., Heathman, S., and Rebizant, J., Phys. Rev. B 70, 014113 (2004).
[5] Gerward, L., Olsen, J. S., Petit, L., Vaitheeswaran, G., Kanchana, V., and Svane, A., J. Alloys Compd. 400, 56 (2005).
[6] Fritz, I. J., J. Appl. Phys. 47, 4353 (1976).
[7] Nakajima, A., Yoshihara, A., and Ishigame, M., Phys. Rev. B 50, 13297 (1994).
[8] Wiktor, J., Vathonne, E., Freyss, M., Jomard, G., and Bertolus, M., Mater. Res. Soc. Symp. Proc. Vol. 1645 © 2014 Materials Research Society. (2014).
[9] Vathonne, E., Wiktor, J., Freyss, M., Jomard, G., and Bertolus, M., J. Phys. Condens. Matter 26, 325501 (2014).
[10] Skorodumova, N. V., Ahuja, R., Simak, S. I., Abrikosov, I. A., Johansson, B., and Lundqvist, B. I., Phys. Rev. B 64, 115108 (2001).
[11] Fabris, S., de Gironcoli, S., Baroni, S., Vicario, G., and Balducci, G., Phys. Rev. B 71, 041102 (2005).
[12] Loschen, C., Carrasco, J., Neyman, K. M., and Illas, F., Phys. Rev. B 75, 035115 (2007).
[13] Plata, J. J., Márquez, A. M., and Sanz, J. F., J. Chem. Phys. 136, 041101 (2012).
[14] Song, H. X., Liu, L., Geng, H. Y., and Wu, Q., Phys. Rev. B 87, 184103 (2013).
[15] Jiang, Y., Adams, J. B., van Schilfgaarde, M., Sharma, R., and Crozier, P. A., Appl. Phys. Lett. 87, 141917 (2005).
[16] Andersson, D. A., Simak, S. I., Johansson, B., Abrikosov, I. A., and Skorodumova, N. V., Phys. Rev. B 75, 035109 (2007).
[17] Castleton, C. W. M., Kullgren, J., and Hermansson, K., J. Chem. Phys. 127, 244704 (2007).
[18] Xiao, H. Y. and Weber, W. J., J. Phys. Chem. B 115, 6524 (2011).
[19] Zacherle, T., Schriever, A., De Souza, R. A., and Martin, M., Phys. Rev. B 87, 134104 (2013).
[20] Iwasawa, M., Ohnuma, T., Chen, Y., Kaneta, Y., Geng, H.-Y., Iwase, A., and Kinoshita, M., J. Nucl. Mater. 393, 321 (2009).
[21] Jerratsch, J.-F., Shao, X., Nilius, N., Freund, H.-J., Popa, C., Ganduglia-Pirovano, M. V., Burow, A. M., and Sauer, J., Phys. Rev. Lett. 106, 246801 (2011).
[22] Jarlborg, T., Barbiellini, B., Lane, C., Wang, Y. J., Markiewicz, R. S., Liu, Z., Hussain, Z., and Bansil, A., Phys. Rev. B 89, 165101 (2014).
[23] Murgida, G. E., Ferrari, V., Ganduglia-Pirovano, M. V., and Llois, A. M., Phys. Rev. B 90, 115120 (2014).
[24] Miao, Y., Chen, W.-Y., Oaks, A., Mo, K., and Stubbins, J. F., J. Nucl. Mater. 449, 242 (2014).
[25] Dorado, B., Amadon, B., Freyss, M., and Bertolus, M., Phys. Rev. B 79, 235125 (2009).
[26] Kresse, G. and Furthmüller, J., Phys. Rev. B 54, 11169 (1996).
[27] Blöchl, P. E., Phys. Rev. B 50, 17953 (1994).
[28] Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).
[29] Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).
[30] Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., and Sutton, A. P., Phys. Rev. B 57, 1505 (1998).
[31] Taylor, S. E. and Bruneval, F., Phys. Rev. B 84, 075155 (2011).
[32] Na-Phattalung, S., Smith, M. F., Kim, K., Du, M.-H., Wei, S.-H., Zhang, S. B., and Limpijumnong, S., Phys. Rev. B 73, 125205 (2006).
[33] Pukari, M., Olsson, P., and Sandberg, N., J. Nucl. Mater. 438, 7 (2013).


First-principles study of point defects in cerium dioxide and comparison to uranium dioxide

  • Lei Shi (a1), Emerson Vathonne (a1), Michel Freyss (a1), Marjorie Bertolus (a1), Vincent Oison (a2) and Roland Hayn (a2)...


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